1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole

C44H34N6 — CID 155333011

IUPAC1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole
SMILESC=C/C=C(\c1cc2c(-c3nc4ccccc4n3C)cccc2c(-c2nc3ccccc3n2-c2ccccc2)c1C)c1nc2ccccc2n1C
InChIInChI=1S/C44H34N6/c1-5-16-31(42-45-35-21-9-12-24-38(35)48(42)3)33-27-34-30(19-15-20-32(34)43-46-36-22-10-13-25-39(36)49(43)4)41(28(33)2)44-47-37-23-11-14-26-40(37)50(44)29-17-7-6-8-18-29/h5-27H,1H2,2-4H3/b31-16+
InChIKeyOUGBDXBJEGXOGU-WCMJOSRZSA-N
MW646.80 g/mol
LogP10.21
Rot. Bonds6

About 1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole

1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole (PubChem CID 155333011) has the molecular formula C44H34N6 and a molecular weight of 646.80 g/mol. Its IUPAC name is 1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole
PubChem CID155333011
Molecular FormulaC44H34N6
Molecular Weight646.80 g/mol
Exact Mass646.28
IUPAC Name1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole
SMILESC=C/C=C(\c1cc2c(-c3nc4ccccc4n3C)cccc2c(-c2nc3ccccc3n2-c2ccccc2)c1C)c1nc2ccccc2n1C
InChIInChI=1S/C44H34N6/c1-5-16-31(42-45-35-21-9-12-24-38(35)48(42)3)33-27-34-30(19-15-20-32(34)43-46-36-22-10-13-25-39(36)49(43)4)41(28(33)2)44-47-37-23-11-14-26-40(37)50(44)29-17-7-6-8-18-29/h5-27H,1H2,2-4H3/b31-16+
InChIKeyOUGBDXBJEGXOGU-WCMJOSRZSA-N
XLogP10.21
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 129257071
2-(10-benzo[a]anthracen-6-ylanthracen-9-yl)-1-phenylbenzimidazole
CID 59412815
2-fluoranthen-3-yl-1-methylbenzimidazole
CID 121287547
2-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1-phenylbenzimidazole
CID 167411507
2-[4-(10-methylphenanthren-9-yl)phenyl]-1-phenylbenzimidazole
CID 166656592
1-phenyl-2-(1-phenylbenzimidazol-2-yl)benzimidazole
CID 44622931
2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole
CID 89364331
2-[4-[10,10-dimethyl-14-[4-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411901
2-(1-methylbenzimidazol-2-yl)phenol
CID 139198195
4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole
CID 155333377
2-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-1-phenylbenzimidazole
CID 59195603

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole?
The IUPAC name of 1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole (CID 155333011) is 1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole?
The canonical SMILES for 1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole is C=C/C=C(\c1cc2c(-c3nc4ccccc4n3C)cccc2c(-c2nc3ccccc3n2-c2ccccc2)c1C)c1nc2ccccc2n1C.
What is the InChIKey of 1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole?
The InChIKey is OUGBDXBJEGXOGU-WCMJOSRZSA-N. The full InChI is InChI=1S/C44H34N6/c1-5-16-31(42-45-35-21-9-12-24-38(35)48(42)3)33-27-34-30(19-15-20-32(34)43-46-36-22-10-13-25-39(36)49(43)4)41(28(33)2)44-47-37-23-11-14-26-40(37)50(44)29-17-7-6-8-18-29/h5-27H,1H2,2-4H3/b31-16+.
What are the key properties of 1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole?
1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole has a molecular weight of 646.80 g/mol, XLogP of 10.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[6-methyl-7-[(1E)-1-(1-methylbenzimidazol-2-yl)buta-1,3-dienyl]-5-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]benzimidazole is sourced from PubChem (CID 155333011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).